CID 49830

Vanilloylzygadenine

Structural Information

Molecular Formula
C35H49NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O
InChI
InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19?,20?,23?,24?,25-,26-,27?,28+,29-,31-,32+,33-,34-,35+/m0/s1
InChIKey
NIEIJAOPLMFSMK-OYYCYGOVSA-N
Compound name
[(6S,9S,10S,12R,13S,14S,19S,22S,23R,25S)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

643.33563 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34291 265.5
[M+Na]+ 666.32485 269.0
[M-H]- 642.32835 260.9
[M+NH4]+ 661.36945 265.9
[M+K]+ 682.29879 266.5
[M+H-H2O]+ 626.33289 254.0
[M+HCOO]- 688.33383 267.3
[M+CH3COO]- 702.34948 270.5
[M+Na-2H]- 664.31030 274.3
[M]+ 643.33508 269.2
[M]- 643.33618 269.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe